PDB Entry (2y63) |
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PDB ID: 2y63 | Resolution: 1.97 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 21633986 | DOI: 10.1002/PRO.667 | |
Protein |
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Protein Name: Triosephosphate isomerase | |
Uniprot ID/ACC: P48499 (TPIS_LEIME) | Organism: Leishmania mexicana |
Gene Symbol: - | Gene ID: - |
Protein Class: ISOMERASE |
Ligand |
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Ligand Name: BHAP | ||
Canonical SMILES: OP(O)(=O)OCC(=O)CBr | ||
Standard InChI: InChI=1S/C3H6BrO5P/c4-1-3(5)2-9-10(6,7)8/h1-2H2,(H2,6,7,8) | ||
HET Code: BBR | PubChem: 152675 | |
DrugBank: - | ChEMBL: CHEMBL1231238 | |
Molecular Formula: C3H6BrO5P | Mol. Weight: 231.91362 | logP: 0.0597 |
HBD: 2 | HBA: 3 | |
#Rotatable Bonds: 4 | TPSA: 83.83 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Acyl Substitution | GLU 167 | A | 12.03 | 5.33 | Halomethyl Carbonyl |
Binding Affinity |
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